Geometry & MOs

Info

ID:	51968
PubChem CID:	12014739
Reduced:	BrSN2H20C23 (1)
Stoich.:	ABC2D20E23 (1)
Weight, g/mol:	396.183778
ΔH_f, kcal/mol:	111.21
Dipole, Da:	2.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.160356
Charge, e:	0

Chem-info

IUPAC name:

(4aR,9bR)-N-benzyl-2-oxo-9b-phenyl-1,3,4,5-tetrahydroindeno[1,2-b]pyridine-4a-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)SC2=[N+](C3=CC=CC=C3C=C2)N(C)C4=CC=C(C=C4)Br

DOS

IR

Vibrations